Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments.
Dyson orbital
Koopmans’ theorem
electron momentum spectroscopy
localized orbitals
photoelectron spectroscopy
Journal
Angewandte Chemie (International ed. in English)
ISSN: 1521-3773
Titre abrégé: Angew Chem Int Ed Engl
Pays: Germany
ID NLM: 0370543
Informations de publication
Date de publication:
02 Sep 2019
02 Sep 2019
Historique:
received:
14
04
2019
pubmed:
14
5
2019
medline:
14
5
2019
entrez:
14
5
2019
Statut:
ppublish
Résumé
Electron momentum spectroscopy, scanning tunneling microscopy, and photoelectron spectroscopy provide unique information about electronic structure, but their interpretation has been controversial. This essay discusses a framework for interpretation. Although this interpretation is not new, we believe it is important to present this framework in light of recent publications. The key point is that these experiments provide information about how the electron distribution changes upon ionization, not how electrons behave in the pre-ionized state. Therefore, these experiments do not lead to a "selection of the correct orbitals" in chemistry and do not overturn the well-known conclusion that both delocalized molecular orbitals and localized molecular orbitals are useful for interpreting chemical structure and dynamics. The two types of orbitals can produce identical total molecular electron densities and therefore molecular properties. Different types of orbitals are useful for different purposes.
Identifiants
pubmed: 31081208
doi: 10.1002/anie.201904609
doi:
Types de publication
Journal Article
Review
Langues
eng
Sous-ensembles de citation
IM
Pagination
12332-12338Subventions
Organisme : Israel Science Foundation
ID : 520/18
Organisme : Basic Energy Sciences
ID : SC0015997
Organisme : U.S. National Science Foundation
ID : OCI-1047772 and ACI-1450217
Commentaires et corrections
Type : ErratumIn
Informations de copyright
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
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